塑料科技2024，Vol.52Issue(3)：33-38,6.DOI:10.15925/j.cnki.issn1005-3360.2024.03.007
十溴二苯乙烷热解机理的理论研究
Theoretical Study on Pyrolysis Mechanism of Decabromodiphenyl Ethane
摘要
Abstract
In order to further understand the pyrolysis mechanism of decabromodiphenyl ethane(DBDPE)and the evolution process of its main products,the thermal degradation reaction mechanism of DBDPE was studied using density functional theory(DFT)method M06-2X/6-311G(d,p).Possible reaction paths for DBDPE pyrolysis were designed,and the kinetic and thermodynamic parameters of various reaction pathways were calculated.The results show that the initial pyrolysis of DBDPE is dominated by the fracture of aliphatic H2C—CH2 bond,which results in the formation of a large number of pentabromobenzyl radicals.The bromine radical produced by Caromatic—Br bond fracture is a competitive reaction channel,and the bromine radical can further react with the pentabromobenzyl radical to form pentabromobenzyl bromide.The pentabromobenzyl radicals and bromine radicals produced in the initial reaction can promote the decomposition of DBDPE,which are mainly reflected in the abstraction of H atoms from aliphatic H2C—CH2 bonds with energy barriers of 21.9 kJ/mol and 38.3 kJ/mol,respectively,resulting in the formation of pentabromotoluene,pentabromostyrene,hexabromobenzene,and hydrogen bromide.In the pyrolysis reaction processes of DBDPE with hydrogen radical,the addition of hydrogen radical reduces the reaction energy barrier of DBDPE pyrolysis,and the reaction energy barrier of adding hydrogen radical to the aromatic-carbon of Caromatic—CH2 of DBDPE is the lowest(17.9 kJ/mol).The main products of co-pyrolysis of DBDPE with H radicals are hydrogen bromide,polybrominated diphenylethane,and brominated monoaromatic compounds.关键词
十溴二苯乙烷/热解机理/密度泛函理论/反应路径Key words
Decabromodiphenyl ethanel/Pyrolysis mechanism/Density functional theory/Reaction pathway分类
化学化工引用本文复制引用
龙洋,汪峣,姜宇,黄金保,欧建开,段文婧,田双..十溴二苯乙烷热解机理的理论研究[J].塑料科技,2024,52(3):33-38,6.基金项目
贵州省高等学校特色重点实验室建设项目(黔教合KY字[2021]003) （黔教合KY字[2021]003）
贵州省科学技术基金项目(黔科合基础-ZK[2021]278) （黔科合基础-ZK[2021]278）
贵州省普通高等学校青年科技人才成长项目(黔教合KY字[2021]113) （黔教合KY字[2021]113）
